Ab initio study of coinage metal telluride clusters (M 2Te) n (M=Cu, Ag, Au; n=2, 3)

Abstract

Coinage metal telluride clusters (M 2Te) n ( n=2, 3; M=Cu, Ag, Au) are studied by ab initio calculations including electron correlation at the Møller–Plesset second-order perturbation theory (MP2) level. The relativistic and non-relativistic pseudopotentials are employed to describe the core electrons. Various stable isomers are found for clusters, and the energy separations are rather small with energy hypersurfaces that are very shallow. The electron correlation and relativistic effects on geometrical structures and relative stabilities of various isomers are discussed.